2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate

C16H20O6 — CID 174963814

IUPAC2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C16H20O6/c1-5-20-13(17)11-8-6-7-9-12(11)14(18)21-10-22-15(19)16(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyVMMFZCFBDUVTDD-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.57
Rot. Bonds5

About 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate

2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate (PubChem CID 174963814) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate
PubChem CID174963814
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccccc1C(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C16H20O6/c1-5-20-13(17)11-8-6-7-9-12(11)14(18)21-10-22-15(19)16(2,3)4/h6-9H,5,10H2,1-4H3
InChIKeyVMMFZCFBDUVTDD-UHFFFAOYSA-N
XLogP2.57
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
CID 89246806
CID 89246806
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
butylphosphane;diethyl benzene-1,2-dicarboxylate
CID 160516676

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate (CID 174963814) is 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate is CCOC(=O)c1ccccc1C(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
The InChIKey is VMMFZCFBDUVTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-5-20-13(17)11-8-6-7-9-12(11)14(18)21-10-22-15(19)16(2,3)4/h6-9H,5,10H2,1-4H3.
What are the key properties of 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate?
2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate has a molecular weight of 308.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2-dimethylpropanoyloxymethyl) 1-O-ethyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 174963814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).